ライフサイエンスコーパス: frontier molecular orbital

1 This is supported by the calculated frontier molecular orbitals.

2 he tunneling current is not dominated by the frontier molecular orbitals.

3 ns of delocalized dioxolene (SQ/Cat) valence frontier molecular orbitals.

4 by analyzing the PJT interaction between the frontier molecular orbitals.

5 ation, these XFs display spatially separated frontier molecular orbitals, allowing the HOMO or the LU

6 The frontier molecular orbitals and natural bond orbitals we

7 atively evaluated and rationalized analyzing frontier molecular orbitals and populations.

8 proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrare

9 This redox behavior is consistent with the frontier molecular orbitals calculated for BB3 and BB4 a

10 The localized frontier molecular orbitals (DFT studies) and the solven

11 cyclic voltammetry measurements to evaluate frontier molecular orbital energetics and intermolecular

12 amma2 isoform; while the fragment length and frontier molecular orbital energetics correlated with a

13 achieved through synthetic design to control frontier molecular orbital energies and molecular orderi

14 d the key parameters, such as HOMO-LUMO gap, frontier molecular orbital energies, and reactivity with

15 On the basis of frontier molecular orbital energies, barrier heights, re

16 Frontier molecular orbital energy differences indicate a

17 urements provide experimental estimations of frontier molecular orbital energy levels, which are repo

18 elta DeltaH(rxn) range = 14-43 kcal/mol) and frontier molecular orbital (FMO) energy gaps.

19 ity is classically attributed to the inverse frontier molecular orbital (FMO) interaction between the

20 s this symmetry provides good donor-acceptor frontier molecular orbital (FMO) overlap.

21 Frontier molecular orbital (FMO) theory is predicated in

22 y "b"), in agreement with predictions of the frontier molecular orbital (FMO) theory.

23 the [FeNO]7 complex results in an unoccupied frontier molecular orbital (FMO) with correct orientatio

24 n reactivity is related to the difference in frontier molecular orbitals (FMO) of the metal-oxo and s

25 process, which is reliably described by the frontier molecular-orbital (FMO) model.

26 Localization of frontier molecular orbitals (FMOs) along different axes

27 These studies elucidate key frontier molecular orbitals (FMOs) and their contributio

28 lt in high oxygen character in the important frontier molecular orbitals (FMOs) for this reaction, th

29 We show that the calculated frontier molecular orbitals (FMOs) of Ar(iPr(4))GaGaAr(i

30 Depending upon their substituents, the frontier molecular orbitals (FMOs) of these cruciforms a

31 splitting between two key redox-active dpi* frontier molecular orbitals (FMOs).

32 ational analysis and DFT calculations of the frontier molecular orbitals for the series.

33 s a result of greater spatial overlap of the frontier molecular orbitals in the oxidized materials, a

34 ce microscopy, the energies of {Co9(P2W15)3} frontier molecular orbitals in the surface-bound state w

35 plied in order to predict reaction energies, frontier molecular orbital interactions, and radical sta

36 uperoxo species correlate to their different frontier molecular orbitals involved in the H-atom abstr

37 sideration of the electron population of the frontier molecular orbitals is fully consistent with thi

38 Thus, both the HOMO-LUMO gap and specific frontier molecular orbital levels can be tuned by the in

39 Their frontier molecular orbitals (MOs) are derived from the c

40 tween two degenerate and mutually orthogonal frontier molecular orbitals (MOs) at the transition stat

41 configuration interaction involving the four frontier molecular orbitals of benchmark porphyrins and

42 The frontier molecular orbitals of CNT segments have greates

43 Inspection of the frontier molecular orbitals of S = 1 iPr-[H12] suggest t

44 s indicate a unique role for the delocalized frontier molecular orbitals of the Fe(NO)2 unit, permitt

45 ieved to correlate to induced changes in the frontier molecular orbitals of the molecules.

46 Analysis of the frontier molecular orbitals of tricyclazole and NADP(H)

47 Frontier molecular orbital predictions are found not to

48 B3LYP predicts, in line with frontier molecular orbital predictions, that the [6+4] c

49 tions predict that the delocalization of the frontier molecular orbitals should expand onto the meso

50 DFT calculations of frontier molecular orbitals show that the direct HOMO-LU

51 sign may be useful in engineering functional frontier molecular orbital symmetries.

52 e Fe(IV)=O intermediate, presenting specific frontier molecular orbitals that can activate either sel

53 ormally isoelectronic and possess comparable frontier molecular orbitals, the borylimido ligand is bo

54 Frontier Molecular Orbital theory and an electrostatic m

55 y is afforded by qualitative applications of frontier molecular orbital theory, although the observed

56 After consideration of frontier molecular orbital theory, inductive, resonance,

57 electron-accepting units not only allows the frontier molecular orbitals to be tuned to maximize the

58 V) horizontal line O species that define its frontier molecular orbitals, which allow its high reacti

59 ons show significant pi character in all the frontier molecular orbitals, with additional sigma chara